Information card for entry 4079458

Structure parameters

• Formula: C38 H50 N3 O3 P Pd S
• Calculated formula: C38 H50 N3 O3 P Pd S
• SMILES: [Pd]1([P]2(N(CCN2c2c(C(C)C)cccc2C(C)C)c2c(cccc2C(C)C)C(C)C)c2c(S(=O)(=O)O1)cccc2)([n]1ccccc1)C
• Title of publication: Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes
• Authors of publication: Wucher, Philipp; Roesle, Philipp; Falivene, Laura; Cavallo, Luigi; Caporaso, Lucia; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8505
• a: 17.9735 ± 0.0007 Å
• b: 11.2607 ± 0.0003 Å
• c: 18.2288 ± 0.0007 Å
• α: 90°
• β: 94.484 ± 0.003°
• γ: 90°
• Cell volume: 3678.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No